GENERAL INFO

Title: 000046530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 F 1 N 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -885.895706193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7895 -1.2014 -0.0754 2.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7157 -113.2107 -125.9757 -6.1798 0.3448 1.2915

JOB |

Energies

Energy Value Units
SCF Done: -885.895694622 Eh
Zero-point correction 0.271608 Eh
Thermal correction to Energy 0.288007 Eh
Thermal correction to Enthalpy 0.288951 Eh
Thermal correction to Gibbs Free Energy 0.228334 Eh
Sum of electronic and zero-point Energies -885.624087 Eh
Sum of electronic and thermal Energies -885.607687 Eh
Sum of electronic and thermal Enthalpies -885.606743 Eh
Sum of electronic and thermal Free Energies -885.667361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7958 -1.1937 -0.0413 2.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2560 -113.3531 -126.0479 -6.1544 0.4866 0.8951

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